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MMsINC code: MMs00805219

Type: Neutral
Formula: C₁₆H₁₄N₄O₂S

SMILES:

S=C(Nc1cccc(-c2oc3cccnc3n2)c1C)NC(=O)C

InChI:

InChI=1/C16H14N4O2S/c1-9-11(15-20-14-13(22-15)7-4-8-17-14)5-3-6-12(9)19-16(23)18-10(2)21/h3-8H,1-2H3,(H2,18,19,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.989 kcal/mol

Physical Properties
Molecular Weight: 326.38 g/mol	logS: -6.98544	SlogP: 3.03112	Reactive groups: 0

Topological Properties
Globularity: 0.0328716	Sterimol/B1: 2.60643	Sterimol/B2: 2.78433	Sterimol/B3: 3.681
Sterimol/B4: 6.79537	Sterimol/L: 17.9119

Surface and Volume Properties
Accessible surface: 556.305	Positive charged surface: 325.942	Negative charged surface: 230.363	Volume: 291.5
Hydrophobic surface: 386.837	Hydrophilic surface: 169.468

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.